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Objectives


The research activities of the group focus on the theoretical characterization of electroactive molecular systems. By means of quantum-chemical calculations, we try to establish relationships between the molecular structure of a system and its electronic, redox, and optical properties. An in-depth knowledge of such relationships is required in order to design novel electronic and optoelectronic devices with improved features.

Studied systems

  • Polyconjugated organic compounds (both molecular and polymeric systems)
  • Macrocyclic compounds: porphyrins and phtalocyanines. 
  • Conducting polymers: pi-conjugated polymers. 
  • Conjugated oligomers: oligothiophenes, oligoparaphenylenes, oligopyrroles, ...
  • pi-Conjugated electron acceptors and electron donors: tetracyano-p-quinodimethanes (TCNQs) and tetrathiafulvalenes (TTFs).
  • Fullerenes. 
  • Luminiscent systems: Conjugated oligomers, polyazaaromatic compounds of transitions metals.

 

The project entitled “Dispositivos Moleculares Emisores de Luz y Fotovoltaicos (DIMOLEF)” is financed by the Generalitat Valenciana under the research program PROMETEO/2012/053.

This project seeks to develop highly-efficient solution-processed molecular optoelectronic devices. The project implies the theoretical-experimental design and characterization of novel light-emitting and ionic-electronic charge carrier molecular systems, their deposition in thin films and their implementation in light-emitting (OLEDs and LECs) and photovoltaic devices. The current devices are built by means of vacuum deposition techniques and use air reactive materials which require a thorough encapsulation. The project pursues to reduce the costs derivate of the latter requirements, which limit the introduction of these devices in the market, by the use of novel materials that can be solution processed as thin films and air stable.

 

The project entitled “Sistemas Electroactivos para Electrónica Molecular: Dispositivos Emisores de Luz y Fotovoltaicos Eficientes” is financed by the Generalitat Valenciana under the research program PROMETEO/2016/135.

This project seeks to provide an accurate knowledge of the existing connections between the chemical structure of a series of electroactive molecular materials and their redox, electronic, and optic properties, and use these materials to develop light-emitting devices and solar cells that can produce light and electric r in an efficient way.

Visit sites of our current projects:

 

DIMOLEF
Dispositivos Moleculares Emisores de Luz y Fotovoltaicos

 

The current project pursues the theoretical-experimental design and characterization of novel molecular materials and their implementation in light-emitting (OLEDs and LECs) devices, which permit a considerable energy saving, and photovoltaic devices able to generate energy. The requirements for potential materials and the device physics are shared by both light-emitting and photovoltaic devices and, thus, these optoelectronic applications can be studied in parallel.

The type of electroluminescence and photovoltaic devices studied in this project are briefly described as following:

OLEDs

In the last decades organic light-emitting diodes (OLEDs) have been extensively investigated as the potential next generation technology for flat-panel display and lighting. The interest in this technology has been triggered due to the reports of new breakthroughs in device efficiencies, lifetimes, and achievable colors, including white. However, these high performance levels are only obtained using multilayered devices. The multilayer architecture is obtained by sequentially evaporating the active species under high-vacuum conditions. Additionally, these devices use air-sensitive metals or charge-injection layers, which require rigorous encapsulation to prevent degradation. A successful entry of OLEDs into the general lighting market requires, apart from high performance levels, a significant cost reduction of the devices. In this respect, it is of particular importance to be able to generate electroluminescence from devices using air-stable charge-injection interfaces. Some examples exist; however these devices rely on the presence of ionic charges to generate a dipole across the metal–light-emitting layer interface, and their reported lifetimes are low. Metal oxides hold, in principle, the promise of good charge injection, as they combine properties such as high transparency, good electrical conductivities, tuneable morphology, and the possibility of deposition on large areas with low-cost techniques. Recently, reports concerning the use of metal oxides as charge-injection layers have been published.

LECs

Solid-state light-emitting electrochemical cells (LECs) are single-component electroluminescent devices consisting of a charged luminescent material. The main characteristic of these devices is the insensitivity to the workfunction of the electrodes employed. Therefore, in contrast to organic light-emitting diodes (OLEDs, http://www.oled-info.com/devices.html), air-stable electrodes, such as gold, silver, or aluminum can be used, which is an initial requirement for obtaining unencapsulated devices. Prototype examples of such devices were based on conjugated polymers to which inorganic salts were added. More recently, single-component, solid-state light-emitting devices based on ionic transition-metal complexes (iTMCs) have been reported. In iTMC-based LECs, the ionic complexes perform all the necessary roles for the generation of light: a) the lowering of the injection barrier by the displacement of ions, b) the transport of electrons and holes by consecutive reduction and oxidation, respectively, of the iTMC, and c) the generation of the photons by phosphorescence

 

OSCs

Organic solar cells belong to the class of photovoltaic cells known as excitonic solar cells, which are characterized by strongly bound electron–hole pairs (excitons) that are formed after excitation with light. Strongly bound excitons exist in these materials as a consequence of the low dielectric constants in the organic components, which are insufficient to affect direct electron–hole dissociation, as is found in their high dielectric inorganic counterparts. In excitonic solar cells, exciton dissociation occurs almost exclusively at the interface between two materials of differing electron affinities (and/or ionization potentials): the electron donor (or simply donor) and the electron acceptor (or simply acceptor). To generate an effective photocurrent in these organic solar cells, an appropriate donor–acceptor pair and device architecture must be selected.

 

Main Researchers:

Prof. Enrique Ortí                                                 Dr. Henk J. Bolink
E-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.                                       E-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
Phone nr: +34 963544438                                        Phone nr: +34 963544416

 

Postal Address:

Instituto de Ciencia Molecular (ICMol) 
Edificios Institutos de Paterna
Universidad de Valencia                    
Catedrático José Beltrán nº 2           
46980 Paterna                                  
Spain    

 






                                           

 


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Molecular Materials Theoretical Chemistry Group

 

Molecular Science Institute, University of Valencia


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